smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)C1COS(=O)OC1 4887652 342996516 /nfs/dbraw/zinc/99/65/16/342996516.db2.gz DNFRCUAZYNBDFB-UHFFFAOYSA-N 1 1 165.214 -0.458 40 30 ABEBMO C[N@@H+]1CCCN(/C(N)=N/O)CC1 52833376 343309327 /nfs/dbraw/zinc/30/93/27/343309327.db2.gz MRGNOBZERZDNMN-UHFFFAOYSA-N 1 1 172.232 -0.672 40 30 ABEBMO N/C(=[NH+]/O)N1CCCC[C@H]1CO 52834550 343310723 /nfs/dbraw/zinc/31/07/23/343310723.db2.gz RPWRNYGVPTVVEM-LURJTMIESA-N 1 1 173.216 -0.463 40 30 ABEBMO C#CC[N@@H+](CC)CCO 1695249 166018365 /nfs/dbraw/zinc/01/83/65/166018365.db2.gz QZVMWISIYUJIDT-UHFFFAOYSA-N 1 1 127.187 -0.066 40 30 ABEBMO C#CC[C@@H]([NH3+])C(=O)OCC 34596248 166031672 /nfs/dbraw/zinc/03/16/72/166031672.db2.gz KDXHMSSQTZYIIZ-ZCFIWIBFSA-N 1 1 141.170 -0.100 40 30 ABEBMO C#CC[C@H]([NH3+])C(=O)OCC 34596249 166033961 /nfs/dbraw/zinc/03/39/61/166033961.db2.gz KDXHMSSQTZYIIZ-LURJTMIESA-N 1 1 141.170 -0.100 40 30 ABEBMO C1O[C@H]1C[NH+]1CCN(C[C@@H]2CO2)CC1 22851015 166110755 /nfs/dbraw/zinc/11/07/55/166110755.db2.gz XNWUTCRFGMBUOP-AOOOYVTPSA-N 1 1 198.266 -0.598 40 30 ABEBMO C1O[C@H]1CN1CC[NH+](C[C@@H]2CO2)CC1 22851015 166110757 /nfs/dbraw/zinc/11/07/57/166110757.db2.gz XNWUTCRFGMBUOP-AOOOYVTPSA-N 1 1 198.266 -0.598 40 30 ABEBMO C1O[C@H]1CN1CC[NH+](C[C@H]2CO2)CC1 22581147 166110783 /nfs/dbraw/zinc/11/07/83/166110783.db2.gz XNWUTCRFGMBUOP-UWVGGRQHSA-N 1 1 198.266 -0.598 40 30 ABEBMO C1O[C@@H]1CN1CC[NH+](C[C@@H]2CO2)CC1 19365267 166110947 /nfs/dbraw/zinc/11/09/47/166110947.db2.gz XNWUTCRFGMBUOP-NXEZZACHSA-N 1 1 198.266 -0.598 40 30 ABEBMO C=CCNC(=O)CN1CC[NH+](C)CC1 22585651 166183296 /nfs/dbraw/zinc/18/32/96/166183296.db2.gz IVAKWLRTWUHDEY-UHFFFAOYSA-N 1 1 197.282 -0.464 40 30 ABEBMO CCOC(=O)C#CC1([NH3+])COC1 95644209 167321160 /nfs/dbraw/zinc/32/11/60/167321160.db2.gz WTTSPDHPFNJOGC-UHFFFAOYSA-N 1 1 169.180 -0.719 40 30 ABEBMO CN(C)/C=[NH+]/N1CCN(C)CC1 31720245 167819840 /nfs/dbraw/zinc/81/98/40/167819840.db2.gz KBIHWECMUUZCFG-CMDGGOBGSA-N 1 1 170.260 -0.261 40 30 ABEBMO CO/N=C1\CNC[C@@H]1C[NH3+] 1420567 168075002 /nfs/dbraw/zinc/07/50/02/168075002.db2.gz YZBFISOEIGOFAF-XRNQXKHXSA-N 1 1 143.190 -0.833 40 30 in-vitro ABEBMO CO/N=C1/CNC[C@H]1C[NH3+] 38205335 168075387 /nfs/dbraw/zinc/07/53/87/168075387.db2.gz YZBFISOEIGOFAF-ZOWGJHEZSA-N 1 1 143.190 -0.833 40 30 in-vitro ABEBMO CO/N=C1\CNC[C@H]1C[NH3+] 1420565 168075472 /nfs/dbraw/zinc/07/54/72/168075472.db2.gz YZBFISOEIGOFAF-YIRYLMMWSA-N 1 1 143.190 -0.833 40 30 in-vitro ABEBMO CO/N=C1/CNC[C@@H]1C[NH3+] 38205334 168075583 /nfs/dbraw/zinc/07/55/83/168075583.db2.gz YZBFISOEIGOFAF-ICPXLOEFSA-N 1 1 143.190 -0.833 40 30 in-vitro ABEBMO COC(=O)[C@@](C)([NH3+])CS 34075522 168113064 /nfs/dbraw/zinc/11/30/64/168113064.db2.gz KHCNYFGFJOBTEL-YFKPBYRVSA-N 1 1 149.215 -0.193 40 30 ABEBMO Cn1cccc1C=NNC(=[NH2+])NO 16051263 169047553 /nfs/dbraw/zinc/04/75/53/169047553.db2.gz BZSWRVRFOSNXIJ-WEVVVXLNSA-N 1 1 181.199 -0.138 40 30 ABEBMO Cn1cccc1C=NNC(=[NH2+])NO 104243134 169048011 /nfs/dbraw/zinc/04/80/11/169048011.db2.gz BZSWRVRFOSNXIJ-UITAMQMPSA-N 1 1 181.199 -0.138 40 30 ABEBMO N#C[C@@]12C[NH2+]C[C@@H]1CN=N2 59727516 169109724 /nfs/dbraw/zinc/10/97/24/169109724.db2.gz QHGMOEAFLAPJQX-PHDIDXHHSA-N 1 1 136.158 -0.066 40 30 ABEBMO N#C[C@@]12C[NH2+]C[C@H]1CN=N2 59727518 169110231 /nfs/dbraw/zinc/11/02/31/169110231.db2.gz QHGMOEAFLAPJQX-NTSWFWBYSA-N 1 1 136.158 -0.066 40 30 ABEBMO N#C[C@]12C[NH2+]C[C@H]1CN=N2 59727524 169112896 /nfs/dbraw/zinc/11/28/96/169112896.db2.gz QHGMOEAFLAPJQX-WDSKDSINSA-N 1 1 136.158 -0.066 40 30 ABEBMO N#C[C@]12C[NH2+]C[C@@H]1CN=N2 59727521 169113143 /nfs/dbraw/zinc/11/31/43/169113143.db2.gz QHGMOEAFLAPJQX-RITPCOANSA-N 1 1 136.158 -0.066 40 30 ABEBMO N#Cc1n[nH]c2c1C[NH2+]CC2 24732338 169114395 /nfs/dbraw/zinc/11/43/95/169114395.db2.gz UNEVUHVRMKZJKR-UHFFFAOYSA-N 1 1 148.169 -0.073 40 30 ABEBMO NN/C(=[NH+]/N)c1ccccc1 5064268 169135395 /nfs/dbraw/zinc/13/53/95/169135395.db2.gz PVSOXVUXWUJKSH-UHFFFAOYSA-N 1 1 150.185 -0.230 40 30 ABEBMO N=C(NO)NN=Cc1cccnc1 104243126 169142548 /nfs/dbraw/zinc/14/25/48/169142548.db2.gz KVCNFJKZABRGRE-YHYXMXQVSA-N 1 1 179.183 -0.081 40 30 ABEBMO [NH3+][C@@H](C=O)Cc1c[nH]cn1 3869972 169243430 /nfs/dbraw/zinc/24/34/30/169243430.db2.gz VYOIELONWKIZJS-RXMQYKEDSA-N 1 1 139.158 -0.522 40 30 endogenous,in-man ABEBMO [NH3+][C@H](C=O)Cc1c[nH]cn1 2043392 169263848 /nfs/dbraw/zinc/26/38/48/169263848.db2.gz VYOIELONWKIZJS-YFKPBYRVSA-N 1 1 139.158 -0.522 40 30 endogenous,in-man ABEBMO C#CCOC(=O)[C@H]([NH3+])CS 31871326 171049558 /nfs/dbraw/zinc/04/95/58/171049558.db2.gz HFSFGDBVVUCVMT-RXMQYKEDSA-N 1 1 159.210 -0.580 40 30 ABEBMO C#CCOC(=O)[C@@H]([NH3+])CS 31871324 171049636 /nfs/dbraw/zinc/04/96/36/171049636.db2.gz HFSFGDBVVUCVMT-YFKPBYRVSA-N 1 1 159.210 -0.580 40 30 ABEBMO N#Cc1ncc2c(n1)C[NH2+]C2 35270098 171057999 /nfs/dbraw/zinc/05/79/99/171057999.db2.gz XGULKVWYPKGQSM-UHFFFAOYSA-N 1 1 146.153 -0.049 40 30 ABEBMO N#CCC[N@H+]1CC[C@@H](O)C1 39078672 171073522 /nfs/dbraw/zinc/07/35/22/171073522.db2.gz WVOXJBSAWSCZLL-SSDOTTSWSA-N 1 1 140.186 -0.033 40 30 ABEBMO N#CCC[N@@H+]1CC[C@@H](O)C1 39078672 171073523 /nfs/dbraw/zinc/07/35/23/171073523.db2.gz WVOXJBSAWSCZLL-SSDOTTSWSA-N 1 1 140.186 -0.033 40 30 ABEBMO N#CC1(CO)C[NH2+]C1 107262944 171150191 /nfs/dbraw/zinc/15/01/91/171150191.db2.gz QCZALUQWEWEEIP-UHFFFAOYSA-N 1 1 112.132 -0.908 40 30 ABEBMO N#CCC[N@H+]1CC[C@H](O)C1 39078673 171216639 /nfs/dbraw/zinc/21/66/39/171216639.db2.gz WVOXJBSAWSCZLL-ZETCQYMHSA-N 1 1 140.186 -0.033 40 30 ABEBMO N#CCC[N@@H+]1CC[C@H](O)C1 39078673 171216642 /nfs/dbraw/zinc/21/66/42/171216642.db2.gz WVOXJBSAWSCZLL-ZETCQYMHSA-N 1 1 140.186 -0.033 40 30 ABEBMO CN(C)/C=[NH+]\N1CCN(C)CC1 31720243 343093697 /nfs/dbraw/zinc/09/36/97/343093697.db2.gz KBIHWECMUUZCFG-HJWRWDBZSA-N 1 1 170.260 -0.261 40 30 ABEBMO C[C@H]1CN(/C(N)=[NH+]/O)C[C@@H](C)O1 52833108 343309048 /nfs/dbraw/zinc/30/90/48/343309048.db2.gz HXBFAINSSLOOMR-OLQVQODUSA-N 1 1 173.216 -0.201 40 30 ABEBMO CC[NH+]1CCN(/C(N)=N/O)CC1 52833318 343309076 /nfs/dbraw/zinc/30/90/76/343309076.db2.gz KEHSSQYFZSPZOO-UHFFFAOYSA-N 1 1 172.232 -0.672 40 30 ABEBMO C[N@H+]1CCCN(/C(N)=N/O)CC1 52833376 343309329 /nfs/dbraw/zinc/30/93/29/343309329.db2.gz MRGNOBZERZDNMN-UHFFFAOYSA-N 1 1 172.232 -0.672 40 30 ABEBMO N/C(=[NH+]/O)N1CCC[C@@H](O)C1 52834565 343310706 /nfs/dbraw/zinc/31/07/06/343310706.db2.gz NJDYSSYHCKSLAL-RXMQYKEDSA-N 1 1 159.189 -0.853 40 30 ABEBMO N/C(=[NH+]/O)N1CCC[C@H](O)C1 52834562 343310861 /nfs/dbraw/zinc/31/08/61/343310861.db2.gz NJDYSSYHCKSLAL-YFKPBYRVSA-N 1 1 159.189 -0.853 40 30 ABEBMO N/C(=[NH+]/O)N1CCCC[C@@H]1CO 52834553 343310917 /nfs/dbraw/zinc/31/09/17/343310917.db2.gz RPWRNYGVPTVVEM-ZCFIWIBFSA-N 1 1 173.216 -0.463 40 30 ABEBMO C#C[C@@H]1C[C@@]1([NH3+])C(=O)OC 219170829 344420524 /nfs/dbraw/zinc/42/05/24/344420524.db2.gz KIZQEQVTLMGRAH-VDTYLAMSSA-N 1 1 139.154 -0.490 40 30 ABEBMO C#C[C@H]1C[C@@]1([NH3+])C(=O)OC 219170675 344420527 /nfs/dbraw/zinc/42/05/27/344420527.db2.gz KIZQEQVTLMGRAH-FSPLSTOPSA-N 1 1 139.154 -0.490 40 30 ABEBMO C#C[C@@H]1C[C@]1([NH3+])C(=O)OC 219170909 344420563 /nfs/dbraw/zinc/42/05/63/344420563.db2.gz KIZQEQVTLMGRAH-IYSWYEEDSA-N 1 1 139.154 -0.490 40 30 ABEBMO C#C[C@H]1C[C@]1([NH3+])C(=O)OC 219170752 344420598 /nfs/dbraw/zinc/42/05/98/344420598.db2.gz KIZQEQVTLMGRAH-CAHLUQPWSA-N 1 1 139.154 -0.490 40 30 ABEBMO CN(C)C(=O)[C@@H]1CCC[N@H+]1C[C@H]1CO1 252486956 351839076 /nfs/dbraw/zinc/83/90/76/351839076.db2.gz PPTYKBQNJFRSPC-IUCAKERBSA-N 1 1 198.266 -0.062 40 30 ABEBMO CN(C)C(=O)[C@H]1CCC[N@H+]1C[C@H]1CO1 252486955 351839357 /nfs/dbraw/zinc/83/93/57/351839357.db2.gz PPTYKBQNJFRSPC-DTWKUNHWSA-N 1 1 198.266 -0.062 40 30 ABEBMO C=CC[N@H+]1C[C@H]2C(=O)N(C)C(=O)[C@H]2C1 585148564 352911920 /nfs/dbraw/zinc/91/19/20/352911920.db2.gz PQXCWUZSLAHKQC-OCAPTIKFSA-N 1 1 194.234 -0.281 40 30 ABEBMO C#CCNCCC[NH3+] 51356253 371635984 /nfs/dbraw/zinc/63/59/84/371635984.db2.gz ODHNWDKVMONLQJ-UHFFFAOYSA-N 1 1 112.176 -0.442 40 30 ABEBMO O=CC[NH+]1CCC1 101821201 573878011 /nfs/dbraw/zinc/87/80/11/573878011.db2.gz CSPKZEDYCVJDOT-UHFFFAOYSA-N 1 1 99.133 -0.109 40 30 ABEBMO CCN(CCO)/C(N)=[NH+]/O 52833989 572400402 /nfs/dbraw/zinc/40/04/02/572400402.db2.gz KMQDCGSEYCYGJJ-UHFFFAOYSA-N 1 1 147.178 -0.996 40 30 ABEBMO